tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate

C14H22Cl2N4O2 — CID 46915218

IUPACtert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1CCl
InChIInChI=1S/C14H22Cl2N4O2/c1-9(2)8-20(19-13(21)22-14(3,4)5)11-10(6-15)7-17-12(16)18-11/h7,9H,6,8H2,1-5H3,(H,19,21)
InChIKeyYSFUDEJZCMUOOG-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate

tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (PubChem CID 46915218) has the molecular formula C14H22Cl2N4O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
PubChem CID46915218
Molecular FormulaC14H22Cl2N4O2
Molecular Weight349.26 g/mol
Exact Mass348.11
IUPAC Nametert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1CCl
InChIInChI=1S/C14H22Cl2N4O2/c1-9(2)8-20(19-13(21)22-14(3,4)5)11-10(6-15)7-17-12(16)18-11/h7,9H,6,8H2,1-5H3,(H,19,21)
InChIKeyYSFUDEJZCMUOOG-UHFFFAOYSA-N
XLogP3.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169119389
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
CID 46914474
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate
CID 87223383
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
CID 59290944
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174287
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (CID 46915218) is tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1CCl.
What is the InChIKey of tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The InChIKey is YSFUDEJZCMUOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N4O2/c1-9(2)8-20(19-13(21)22-14(3,4)5)11-10(6-15)7-17-12(16)18-11/h7,9H,6,8H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate has a molecular weight of 349.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).